4-chloro-5-[4-(difluoromethoxy)-6-(3,3,3-trifluoro-2-methylpropyl)-3-pyridinyl]-1-ethylpyrazole-3-carboxylic acid

C16H15ClF5N3O3 — CID 146285878

About 4-chloro-5-[4-(difluoromethoxy)-6-(3,3,3-trifluoro-2-methylpropyl)-3-pyridinyl]-1-ethylpyrazole-3-carboxylic acid

4-chloro-5-[4-(difluoromethoxy)-6-(3,3,3-trifluoro-2-methylpropyl)-3-pyridinyl]-1-ethylpyrazole-3-carboxylic acid (PubChem CID 146285878) has the molecular formula C16H15ClF5N3O3 and a molecular weight of 427.76 g/mol. Its IUPAC name is 4-chloro-5-[4-(difluoromethoxy)-6-(3,3,3-trifluoro-2-methylpropyl)-3-pyridinyl]-1-ethylpyrazole-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-chloro-5-[4-(difluoromethoxy)-6-(3,3,3-trifluoro-2-methylpropyl)-3-pyridinyl]-1-ethylpyrazole-3-carboxylic acid
• PubChem CID: 146285878
• Molecular Formula: C16H15ClF5N3O3
• Molecular Weight: 427.76 g/mol
• Exact Mass: 427.07
• IUPAC Name: 4-chloro-5-[4-(difluoromethoxy)-6-(3,3,3-trifluoro-2-methylpropyl)-3-pyridinyl]-1-ethylpyrazole-3-carboxylic acid
• SMILES: CCn1nc(C(=O)O)c(Cl)c1-c1cnc(CC(C)C(F)(F)F)cc1OC(F)F
• InChI: InChI=1S/C16H15ClF5N3O3/c1-3-25-13(11(17)12(24-25)14(26)27)9-6-23-8(4-7(2)16(20,21)22)5-10(9)28-15(18)19/h5-7,15H,3-4H2,1-2H3,(H,26,27)
• InChIKey: LKYROGXMQNPGAA-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 77.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.76
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[4-(difluoromethoxy)-6-(3,3,3-trifluoro-2-methylpropyl)-3-pyridinyl]-1-ethylpyrazole-3-carboxylic acid?

The IUPAC name of 4-chloro-5-[4-(difluoromethoxy)-6-(3,3,3-trifluoro-2-methylpropyl)-3-pyridinyl]-1-ethylpyrazole-3-carboxylic acid (CID 146285878) is 4-chloro-5-[4-(difluoromethoxy)-6-(3,3,3-trifluoro-2-methylpropyl)-3-pyridinyl]-1-ethylpyrazole-3-carboxylic acid.

What is the SMILES notation for 4-chloro-5-[4-(difluoromethoxy)-6-(3,3,3-trifluoro-2-methylpropyl)-3-pyridinyl]-1-ethylpyrazole-3-carboxylic acid?

The canonical SMILES for 4-chloro-5-[4-(difluoromethoxy)-6-(3,3,3-trifluoro-2-methylpropyl)-3-pyridinyl]-1-ethylpyrazole-3-carboxylic acid is CCn1nc(C(=O)O)c(Cl)c1-c1cnc(CC(C)C(F)(F)F)cc1OC(F)F.

What is the InChIKey of 4-chloro-5-[4-(difluoromethoxy)-6-(3,3,3-trifluoro-2-methylpropyl)-3-pyridinyl]-1-ethylpyrazole-3-carboxylic acid?

The InChIKey is LKYROGXMQNPGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF5N3O3/c1-3-25-13(11(17)12(24-25)14(26)27)9-6-23-8(4-7(2)16(20,21)22)5-10(9)28-15(18)19/h5-7,15H,3-4H2,1-2H3,(H,26,27).

What are the key properties of 4-chloro-5-[4-(difluoromethoxy)-6-(3,3,3-trifluoro-2-methylpropyl)-3-pyridinyl]-1-ethylpyrazole-3-carboxylic acid?

4-chloro-5-[4-(difluoromethoxy)-6-(3,3,3-trifluoro-2-methylpropyl)-3-pyridinyl]-1-ethylpyrazole-3-carboxylic acid has a molecular weight of 427.76 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-5-[4-(difluoromethoxy)-6-(3,3,3-trifluoro-2-methylpropyl)-3-pyridinyl]-1-ethylpyrazole-3-carboxylic acid is sourced from PubChem (CID 146285878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).